(3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid

C21H20ClF3N4O2 — CID 146422612

IUPAC(3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCc1nc2cc(-c3ccc(Cl)cc3)nn2c(N2CCC[C@@H](C(=O)O)C2)c1CC(F)(F)F
InChIInChI=1S/C21H20ClF3N4O2/c1-12-16(10-21(23,24)25)19(28-8-2-3-14(11-28)20(30)31)29-18(26-12)9-17(27-29)13-4-6-15(22)7-5-13/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,30,31)/t14-/m1/s1
InChIKeyFKICFVKVGQVLOQ-CQSZACIVSA-N
MW452.86 g/mol
LogP4.76
Rot. Bonds4

About (3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid

(3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (PubChem CID 146422612) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is (3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
PubChem CID146422612
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC Name(3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid
SMILESCc1nc2cc(-c3ccc(Cl)cc3)nn2c(N2CCC[C@@H](C(=O)O)C2)c1CC(F)(F)F
InChIInChI=1S/C21H20ClF3N4O2/c1-12-16(10-21(23,24)25)19(28-8-2-3-14(11-28)20(30)31)29-18(26-12)9-17(27-29)13-4-6-15(22)7-5-13/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,30,31)/t14-/m1/s1
InChIKeyFKICFVKVGQVLOQ-CQSZACIVSA-N
XLogP4.76
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid (CID 146422612) is (3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(N2CCC[C@@H](C(=O)O)C2)c1CC(F)(F)F.
What is the InChIKey of (3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
The InChIKey is FKICFVKVGQVLOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-12-16(10-21(23,24)25)19(28-8-2-3-14(11-28)20(30)31)29-18(26-12)9-17(27-29)13-4-6-15(22)7-5-13/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,30,31)/t14-/m1/s1.
What are the key properties of (3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid?
(3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid has a molecular weight of 452.86 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(4-chlorophenyl)-5-methyl-6-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146422612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).